Materials Data on Al2PbSe4 by Materials Project
Al2PbSe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.44 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.44 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.42–2.45 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Al–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.42 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Al3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two Al3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Al3+ and two equivalent Pb2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700844
- Report Number(s):
- mp-1228611
- Country of Publication:
- United States
- Language:
- English
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